2-[4-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenoxy]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C22H22N6O3 — CID 71014343

IUPAC2-[4-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenoxy]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)NC(=O)c1c[nH]c2ncc(Oc3ccc(C=C(C#N)C(=O)N(C)C)cc3)nc12
InChIInChI=1S/C22H22N6O3/c1-13(2)26-21(29)17-11-24-20-19(17)27-18(12-25-20)31-16-7-5-14(6-8-16)9-15(10-23)22(30)28(3)4/h5-9,11-13H,1-4H3,(H,24,25)(H,26,29)
InChIKeyGOIXJKGZFVZJNH-UHFFFAOYSA-N
MW418.46 g/mol
LogP2.88
Rot. Bonds6

About 2-[4-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenoxy]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

2-[4-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenoxy]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71014343) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 2-[4-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenoxy]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name2-[4-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenoxy]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID71014343
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name2-[4-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenoxy]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)NC(=O)c1c[nH]c2ncc(Oc3ccc(C=C(C#N)C(=O)N(C)C)cc3)nc12
InChIInChI=1S/C22H22N6O3/c1-13(2)26-21(29)17-11-24-20-19(17)27-18(12-25-20)31-16-7-5-14(6-8-16)9-15(10-23)22(30)28(3)4/h5-9,11-13H,1-4H3,(H,24,25)(H,26,29)
InChIKeyGOIXJKGZFVZJNH-UHFFFAOYSA-N
XLogP2.88
TPSA124.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenoxy]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 2-[4-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenoxy]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71014343) is 2-[4-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenoxy]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for 2-[4-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenoxy]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for 2-[4-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenoxy]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is CC(C)NC(=O)c1c[nH]c2ncc(Oc3ccc(C=C(C#N)C(=O)N(C)C)cc3)nc12.
What is the InChIKey of 2-[4-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenoxy]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is GOIXJKGZFVZJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-13(2)26-21(29)17-11-24-20-19(17)27-18(12-25-20)31-16-7-5-14(6-8-16)9-15(10-23)22(30)28(3)4/h5-9,11-13H,1-4H3,(H,24,25)(H,26,29).
What are the key properties of 2-[4-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenoxy]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
2-[4-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenoxy]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 418.46 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenoxy]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71014343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).